4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene

C8H3F3N2O3S — CID 19852464

IUPAC4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(N=C=S)cc1OC(F)(F)F
InChIInChI=1S/C8H3F3N2O3S/c9-8(10,11)16-7-3-5(12-4-17)1-2-6(7)13(14)15/h1-3H
InChIKeyYXSJTSSTYKSPLH-UHFFFAOYSA-N
MW264.18 g/mol
LogP3.23
Rot. Bonds3

About 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene

4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene (PubChem CID 19852464) has the molecular formula C8H3F3N2O3S and a molecular weight of 264.18 g/mol. Its IUPAC name is 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
PubChem CID19852464
Molecular FormulaC8H3F3N2O3S
Molecular Weight264.18 g/mol
Exact Mass263.98
IUPAC Name4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(N=C=S)cc1OC(F)(F)F
InChIInChI=1S/C8H3F3N2O3S/c9-8(10,11)16-7-3-5(12-4-17)1-2-6(7)13(14)15/h1-3H
InChIKeyYXSJTSSTYKSPLH-UHFFFAOYSA-N
XLogP3.23
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
4-isothiocyanato-1-methoxy-2-nitrobenzene
CID 50998162
2-bromo-4-isothiocyanato-1-(trifluoromethoxy)benzene
CID 107336580
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
(2S)-2-hydroxy-3-(4-isothiocyanatoanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene (CID 19852464) is 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene is O=[N+]([O-])c1ccc(N=C=S)cc1OC(F)(F)F.
What is the InChIKey of 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene?
The InChIKey is YXSJTSSTYKSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O3S/c9-8(10,11)16-7-3-5(12-4-17)1-2-6(7)13(14)15/h1-3H.
What are the key properties of 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene?
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene has a molecular weight of 264.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 19852464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).